methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate

C21H20O9 — CID 59138487

IUPACmethyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(O)c(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H20O9/c1-25-12-7-6-11-15(20(21(24)29-5)30-18(11)17(12)23)16(22)10-8-13(26-2)19(28-4)14(9-10)27-3/h6-9,23H,1-5H3
InChIKeyCQPJAWYAKAEOIX-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.19
Rot. Bonds7

About methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate

methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate (PubChem CID 59138487) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate
PubChem CID59138487
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Namemethyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(O)c(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H20O9/c1-25-12-7-6-11-15(20(21(24)29-5)30-18(11)17(12)23)16(22)10-8-13(26-2)19(28-4)14(9-10)27-3/h6-9,23H,1-5H3
InChIKeyCQPJAWYAKAEOIX-UHFFFAOYSA-N
XLogP3.19
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate (CID 59138487) is methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate is COC(=O)c1oc2c(O)c(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate?
The InChIKey is CQPJAWYAKAEOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-25-12-7-6-11-15(20(21(24)29-5)30-18(11)17(12)23)16(22)10-8-13(26-2)19(28-4)14(9-10)27-3/h6-9,23H,1-5H3.
What are the key properties of methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate?
methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 59138487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).